MassBank Record: MSBNK-Fukuyama_Univ-FU000282
ACCESSION: MSBNK-Fukuyama_Univ-FU000282
RECORD_TITLE: FucGlcNAcGA; LC-ESI-QQ; MS2; CE:15V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.11, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Ohta, M., Matsuura, F., Kobayashi, Y., Shigeta, S., Ono, K., and Oka, S. (1991) Further characterization of allergenically active oligosaccharitols isolated from a sea squirt H-antigen. Arch. Biochem. Biophys. 290, 474-483. [PMID: 1656880]
COMMENT: [Chemical] Source; sea squirt H-antigen (limited periodate oxide)
CH$NAME: FucGlcNAcGA
CH$NAME: Fuc-alpha-1-3GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C16H27NO11
CH$EXACT_MASS: 409.15841
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1
CH$LINK: CHEMSPIDER
24606161
CH$LINK: INCHIKEY
ZMHFWGFDQOCSHY-GEHFNBAWSA-N
AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 82/18 at 0 min, 68/32 at 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.494 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C25H38N2O12
MS$FOCUSED_ION: DERIVATIVE_MASS 558.24247
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 559.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0i00-0059510000-d0479a8cca23ec485037
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
203.2 9414 22
203.9 305600 725
204.4 9879 23
209.3 10820 26
209.9 121400 288
318.0 4965 12
319.5 4375 10
334.4 8955 21
349.0 21520 51
349.7 98970 235
350.3 7354 17
355.6 33740 80
366.0 27800 66
366.6 421300 999
367.2 20260 48
384.5 8592 20
394.0 12980 31
394.7 92910 220
395.3 7744 18
412.0 37010 88
412.6 408300 968
413.3 13290 32
511.8 6937 16
512.6 39160 93
513.2 6716 16
522.4 5419 13
539.8 14660 35
540.6 47360 112
558.3 34540 82
559.0 14420 34
//